(2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

C30H33NO3 — CID 167005569

IUPAC(2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C30H33NO3/c1-21-18-26(20-31-17-8-7-14-28(31)30(32)33)29(34-3)19-25(21)16-15-23-12-9-13-27(22(23)2)24-10-5-4-6-11-24/h4-6,9-13,15-16,18-19,28H,7-8,14,17,20H2,1-3H3,(H,32,33)/b16-15+/t28-/m0/s1
InChIKeyZAYVLSMZKZTRDN-MJAMSPNLSA-N
MW455.60 g/mol
LogP6.59
Rot. Bonds7

About (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005569) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID167005569
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name(2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C30H33NO3/c1-21-18-26(20-31-17-8-7-14-28(31)30(32)33)29(34-3)19-25(21)16-15-23-12-9-13-27(22(23)2)24-10-5-4-6-11-24/h4-6,9-13,15-16,18-19,28H,7-8,14,17,20H2,1-3H3,(H,32,33)/b16-15+/t28-/m0/s1
InChIKeyZAYVLSMZKZTRDN-MJAMSPNLSA-N
XLogP6.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-((2-((1r,4r)-4-Tert-butylcyclohexyloxy)-4-methylnaphthalen-1-yl)methyl)piperidine-4-carboxylic acid
CID 77846592
Bms-1
CID 91663303
1-[(4-Methyl-2-spiro[4.5]decan-8-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846754
1-(2-Methoxy-benzyl)-piperidine-2-carboxylic acid
CID 3929628
2-Diphenylacetyl-5-(4-methoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10368357
2-Diphenylacetyl-5-(4-methoxy-phenyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10435148
2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-(2-hydroxypropan-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 44158942
5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-phenyl-chromen-2-one
CID 71515461
1-[[4-Methyl-2-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 77846591
1-[(4-Methyl-2-spiro[5.5]undecan-3-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846753
1-[(2-Cyclohexyloxy-4-methylnaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846755
1-[[2-(4-Tert-butylcyclohexyl)oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 90318624

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 167005569) is (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C)cc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ZAYVLSMZKZTRDN-MJAMSPNLSA-N. The full InChI is InChI=1S/C30H33NO3/c1-21-18-26(20-31-17-8-7-14-28(31)30(32)33)29(34-3)19-25(21)16-15-23-12-9-13-27(22(23)2)24-10-5-4-6-11-24/h4-6,9-13,15-16,18-19,28H,7-8,14,17,20H2,1-3H3,(H,32,33)/b16-15+/t28-/m0/s1.
What are the key properties of (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 455.60 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-methoxy-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167005569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).